REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1chk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGAGLDDPHK KEIAMELVSS AENSSLDWKA QYKYIEDIGD GRGYTGGIIG DATA SEQUENCE FCSGTGDMLE LVQHYTDLEP GNILAKYLPA LKKVNGSASH SGLGTPFTKD DATA SEQUENCE WATAAKDTVF QQAQNDERDR VYFDPAVSQA KADGLRALGQ FAYYDAIVMH DATA SEQUENCE GPGNDPTSFG GIRKTAMKKA RTPAQGGDET TYLNGFLDAR KAAMLTEAAH DATA SEQUENCE DDTSRVDTEQ RVFLKAGNLD LNPPLKWKTY GDPYVINS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 2 G N -1.349 107.438 108.800 -0.021 0.000 3.137 2 G HA2 0.552 4.511 3.960 -0.002 0.000 0.163 2 G HA3 0.552 4.511 3.960 -0.002 0.000 0.163 2 G C 1.224 176.116 174.900 -0.014 0.000 1.602 2 G CA 0.910 46.002 45.100 -0.014 0.000 1.067 2 G HN 1.781 nan 8.290 nan 0.000 0.568 3 A N -1.188 121.627 122.820 -0.007 0.000 2.119 3 A HA 0.427 4.746 4.320 -0.002 0.000 0.216 3 A C 2.020 179.601 177.584 -0.006 0.000 1.152 3 A CA 1.650 53.687 52.037 -0.001 0.000 0.708 3 A CB -1.138 17.868 19.000 0.011 0.000 0.805 3 A HN 2.250 nan 8.150 nan 0.000 0.460 4 G N -0.519 108.270 108.800 -0.018 0.000 2.622 4 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.307 4 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.307 4 G C 0.819 175.709 174.900 -0.017 0.000 1.226 4 G CA 0.580 45.661 45.100 -0.031 0.000 0.997 4 G HN 0.867 nan 8.290 nan 0.000 0.551 5 L N 1.363 122.577 121.223 -0.013 0.000 2.291 5 L HA 0.160 4.499 4.340 -0.002 0.000 0.214 5 L C 2.301 179.270 176.870 0.165 0.000 1.120 5 L CA 2.309 57.175 54.840 0.043 0.000 0.799 5 L CB -0.284 41.788 42.059 0.022 0.000 0.925 5 L HN 0.523 nan 8.230 nan 0.000 0.446 6 D N -0.347 120.135 120.400 0.136 0.000 2.351 6 D HA -0.152 4.487 4.640 -0.002 0.000 0.216 6 D C 0.444 176.790 176.300 0.078 0.000 0.968 6 D CA 0.465 54.569 54.000 0.174 0.000 0.899 6 D CB -0.294 40.572 40.800 0.110 0.000 0.907 6 D HN 0.459 nan 8.370 nan 0.000 0.514 7 D N 0.370 120.796 120.400 0.043 0.000 2.450 7 D HA -0.029 4.609 4.640 -0.002 0.000 0.247 7 D C -1.548 174.765 176.300 0.021 0.000 1.162 7 D CA -1.248 52.768 54.000 0.027 0.000 0.879 7 D CB 1.476 42.286 40.800 0.016 0.000 1.163 7 D HN -0.162 nan 8.370 nan 0.000 0.472 8 P HA -0.239 nan 4.420 nan 0.000 0.217 8 P C 0.799 178.138 177.300 0.065 0.000 1.158 8 P CA 1.396 64.514 63.100 0.029 0.000 0.887 8 P CB 0.013 31.738 31.700 0.042 0.000 0.792 9 H N -0.688 118.375 119.070 -0.012 0.000 2.436 9 H HA 0.045 4.600 4.556 -0.002 0.000 0.294 9 H C 1.845 177.156 175.328 -0.027 0.000 1.048 9 H CA 1.521 57.563 56.048 -0.011 0.000 1.353 9 H CB -0.263 29.493 29.762 -0.009 0.000 1.414 9 H HN -0.026 nan 8.280 nan 0.000 0.536 10 K N 0.185 120.476 120.400 -0.181 0.000 2.186 10 K HA -0.065 4.254 4.320 -0.002 0.000 0.202 10 K C 2.141 178.643 176.600 -0.164 0.000 1.052 10 K CA 0.631 56.770 56.287 -0.247 0.000 0.965 10 K CB 0.136 32.550 32.500 -0.143 0.000 0.746 10 K HN 0.162 nan 8.250 nan 0.000 0.457 11 K N 0.931 121.269 120.400 -0.102 0.000 2.097 11 K HA -0.215 4.104 4.320 -0.002 0.000 0.206 11 K C 1.889 178.369 176.600 -0.200 0.000 1.049 11 K CA 1.760 57.955 56.287 -0.152 0.000 0.933 11 K CB 0.049 32.408 32.500 -0.235 0.000 0.717 11 K HN -0.019 nan 8.250 nan 0.000 0.442 12 E N 1.070 121.201 120.200 -0.114 0.000 2.106 12 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 12 E C 1.760 178.323 176.600 -0.063 0.000 0.984 12 E CA 1.253 57.637 56.400 -0.027 0.000 0.806 12 E CB -0.175 29.593 29.700 0.114 0.000 0.750 12 E HN 0.394 nan 8.360 nan 0.000 0.458 13 I N 0.494 120.969 120.570 -0.158 0.000 2.163 13 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 13 I C 2.364 178.331 176.117 -0.249 0.000 1.085 13 I CA 1.175 62.352 61.300 -0.205 0.000 1.347 13 I CB -0.509 37.288 38.000 -0.339 0.000 1.044 13 I HN 0.234 nan 8.210 nan 0.000 0.408 14 A N 0.576 123.252 122.820 -0.240 0.000 1.917 14 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 14 A C 2.270 179.844 177.584 -0.018 0.000 1.182 14 A CA 1.756 53.713 52.037 -0.133 0.000 0.633 14 A CB -0.470 18.583 19.000 0.088 0.000 0.819 14 A HN 0.324 nan 8.150 nan 0.000 0.448 15 M N -0.394 119.092 119.600 -0.191 0.000 2.229 15 M HA -0.089 4.390 4.480 -0.002 0.000 0.264 15 M C 1.854 178.010 176.300 -0.240 0.000 1.063 15 M CA 1.278 56.327 55.300 -0.420 0.000 1.114 15 M CB -1.465 30.503 32.600 -1.053 0.000 1.387 15 M HN 0.552 nan 8.290 nan 0.000 0.420 16 E N -0.209 119.974 120.200 -0.028 0.000 2.072 16 E HA -0.122 4.227 4.350 -0.002 0.000 0.190 16 E C 2.079 178.741 176.600 0.103 0.000 0.982 16 E CA 0.603 57.094 56.400 0.151 0.000 0.803 16 E CB -0.010 29.820 29.700 0.217 0.000 0.755 16 E HN 0.219 nan 8.360 nan 0.000 0.453 17 L N 0.918 122.113 121.223 -0.047 0.000 2.013 17 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 17 L C 2.444 179.366 176.870 0.088 0.000 1.073 17 L CA 1.415 56.161 54.840 -0.157 0.000 0.753 17 L CB -1.049 40.645 42.059 -0.609 0.000 0.890 17 L HN 0.075 nan 8.230 nan 0.000 0.432 18 V N -1.297 118.728 119.914 0.185 0.000 2.295 18 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 18 V C 2.769 178.897 176.094 0.057 0.000 1.049 18 V CA 1.802 64.179 62.300 0.128 0.000 1.024 18 V CB -0.491 31.374 31.823 0.070 0.000 0.648 18 V HN 0.460 nan 8.190 nan 0.000 0.447 19 S N 0.439 116.176 115.700 0.062 0.000 2.399 19 S HA -0.188 4.281 4.470 -0.002 0.000 0.231 19 S C 2.268 176.915 174.600 0.078 0.000 1.022 19 S CA 1.839 60.092 58.200 0.087 0.000 0.983 19 S CB -0.382 62.925 63.200 0.177 0.000 0.803 19 S HN 0.841 nan 8.310 nan 0.000 0.480 20 S N 0.925 116.649 115.700 0.040 0.000 2.419 20 S HA 0.072 4.540 4.470 -0.002 0.000 0.233 20 S C 1.854 176.463 174.600 0.015 0.000 1.016 20 S CA 0.983 59.094 58.200 -0.149 0.000 0.974 20 S CB -0.521 62.482 63.200 -0.329 0.000 0.786 20 S HN 0.627 nan 8.310 nan 0.000 0.492 21 A N 1.013 123.892 122.820 0.099 0.000 1.956 21 A HA 0.314 4.633 4.320 -0.002 0.000 0.212 21 A C 2.097 179.823 177.584 0.236 0.000 1.188 21 A CA 0.770 52.924 52.037 0.196 0.000 0.675 21 A CB -0.424 18.633 19.000 0.096 0.000 0.845 21 A HN 0.408 nan 8.150 nan 0.000 0.455 22 E N 0.567 120.825 120.200 0.096 0.000 2.072 22 E HA -0.047 4.302 4.350 -0.002 0.000 0.190 22 E C 0.857 177.467 176.600 0.017 0.000 0.982 22 E CA 1.554 57.969 56.400 0.024 0.000 0.803 22 E CB -0.109 29.570 29.700 -0.035 0.000 0.755 22 E HN 0.730 nan 8.360 nan 0.000 0.453 23 N N -1.522 117.208 118.700 0.051 0.000 2.160 23 N HA 0.146 4.885 4.740 -0.002 0.000 0.226 23 N C -0.752 174.815 175.510 0.096 0.000 1.256 23 N CA 0.312 53.383 53.050 0.035 0.000 0.890 23 N CB 1.110 39.612 38.487 0.024 0.000 1.116 23 N HN -0.184 nan 8.380 nan 0.000 0.517 24 S N 0.229 116.033 115.700 0.174 0.000 3.581 24 S HA -0.192 4.277 4.470 -0.002 0.000 0.354 24 S C -0.300 174.483 174.600 0.305 0.000 1.059 24 S CA 1.066 59.435 58.200 0.282 0.000 1.060 24 S CB -1.373 61.966 63.200 0.231 0.000 0.908 24 S HN 0.534 nan 8.310 nan 0.000 0.475 25 S N -0.904 114.938 115.700 0.237 0.000 2.537 25 S HA 0.659 5.128 4.470 -0.002 0.000 0.270 25 S C 0.144 174.881 174.600 0.229 0.000 1.142 25 S CA -0.893 57.460 58.200 0.254 0.000 0.870 25 S CB 0.999 64.292 63.200 0.155 0.000 1.112 25 S HN 0.019 nan 8.310 nan 0.000 0.466 26 L N 2.328 123.710 121.223 0.265 0.000 2.554 26 L HA 0.335 4.674 4.340 -0.002 0.000 0.226 26 L C 1.008 178.027 176.870 0.249 0.000 1.137 26 L CA 0.939 55.932 54.840 0.256 0.000 0.863 26 L CB -0.792 41.432 42.059 0.275 0.000 0.985 26 L HN 0.722 nan 8.230 nan 0.000 0.451 27 D N -0.063 120.438 120.400 0.168 0.000 2.600 27 D HA -0.109 4.530 4.640 -0.002 0.000 0.226 27 D C 1.520 177.869 176.300 0.081 0.000 1.119 27 D CA -0.152 53.894 54.000 0.077 0.000 1.051 27 D CB -0.013 40.809 40.800 0.037 0.000 1.106 27 D HN 0.335 nan 8.370 nan 0.000 0.491 28 W N 2.206 123.510 121.300 0.006 0.000 2.374 28 W HA -0.111 4.548 4.660 -0.002 0.000 0.288 28 W C 0.707 177.155 176.519 -0.119 0.000 1.218 28 W CA 0.200 57.515 57.345 -0.050 0.000 1.245 28 W CB -0.497 28.932 29.460 -0.052 0.000 1.126 28 W HN 0.148 nan 8.180 nan 0.000 0.545 29 K N 1.016 121.031 120.400 -0.641 0.000 2.439 29 K HA 0.055 4.374 4.320 -0.002 0.000 0.197 29 K C 2.273 178.779 176.600 -0.156 0.000 1.041 29 K CA 0.910 56.807 56.287 -0.649 0.000 0.970 29 K CB -0.263 31.825 32.500 -0.686 0.000 0.773 29 K HN 0.129 nan 8.250 nan 0.000 0.479 30 A N 1.170 123.938 122.820 -0.085 0.000 2.216 30 A HA -0.120 4.199 4.320 -0.002 0.000 0.214 30 A C 1.575 179.201 177.584 0.071 0.000 1.160 30 A CA 1.031 53.079 52.037 0.019 0.000 0.725 30 A CB 0.001 19.012 19.000 0.019 0.000 0.784 30 A HN 0.178 nan 8.150 nan 0.000 0.472 31 Q N -2.053 117.769 119.800 0.037 0.000 2.247 31 Q HA 0.099 4.438 4.340 -0.002 0.000 0.211 31 Q C 0.737 176.869 176.000 0.220 0.000 0.861 31 Q CA 0.085 55.949 55.803 0.103 0.000 0.949 31 Q CB -0.247 28.503 28.738 0.019 0.000 1.115 31 Q HN 0.778 nan 8.270 nan 0.000 0.507 32 Y N 2.253 122.652 120.300 0.166 0.000 2.241 32 Y HA -0.258 4.292 4.550 -0.001 0.000 0.286 32 Y C 2.033 178.095 175.900 0.270 0.000 1.166 32 Y CA 1.871 60.053 58.100 0.137 0.000 1.203 32 Y CB -0.104 38.347 38.460 -0.014 0.000 0.977 32 Y HN 0.180 nan 8.280 nan 0.000 0.529 33 K N -1.275 119.383 120.400 0.430 0.000 2.417 33 K HA 0.020 4.339 4.320 -0.002 0.000 0.196 33 K C -0.198 176.675 176.600 0.455 0.000 1.023 33 K CA -0.135 56.406 56.287 0.423 0.000 1.122 33 K CB -0.420 32.231 32.500 0.251 0.000 0.850 33 K HN 0.164 nan 8.250 nan 0.000 0.521 34 Y N 1.875 122.360 120.300 0.308 0.000 2.309 34 Y HA 0.436 4.985 4.550 -0.002 0.000 0.327 34 Y C -0.478 175.415 175.900 -0.011 0.000 1.172 34 Y CA -0.945 57.238 58.100 0.139 0.000 1.280 34 Y CB 0.604 39.133 38.460 0.116 0.000 1.234 34 Y HN 0.165 nan 8.280 nan 0.000 0.512 35 I N 6.122 126.119 120.570 -0.955 0.000 2.735 35 I HA 0.281 4.450 4.170 -0.002 0.000 0.287 35 I C -2.203 173.446 176.117 -0.781 0.000 1.452 35 I CA -0.143 60.564 61.300 -0.989 0.000 1.061 35 I CB 1.397 38.709 38.000 -1.146 0.000 1.383 35 I HN 0.902 nan 8.210 nan 0.000 0.425 36 E N 5.314 125.175 120.200 -0.566 0.000 2.396 36 E HA 0.262 4.611 4.350 -0.002 0.000 0.280 36 E C -2.138 174.463 176.600 0.001 0.000 1.065 36 E CA -0.939 55.338 56.400 -0.206 0.000 0.831 36 E CB 1.693 31.265 29.700 -0.214 0.000 1.272 36 E HN 0.398 nan 8.360 nan 0.000 0.443 37 D N 2.317 122.762 120.400 0.075 0.000 2.347 37 D HA 0.218 4.857 4.640 -0.002 0.000 0.235 37 D C 0.222 176.537 176.300 0.025 0.000 1.149 37 D CA -0.349 53.659 54.000 0.014 0.000 0.850 37 D CB 1.132 41.892 40.800 -0.066 0.000 1.061 37 D HN 0.592 nan 8.370 nan 0.000 0.487 38 I N 2.650 123.240 120.570 0.033 0.000 3.564 38 I HA 0.047 4.216 4.170 -0.002 0.000 0.294 38 I C 1.764 177.895 176.117 0.023 0.000 1.289 38 I CA 0.741 62.067 61.300 0.042 0.000 1.325 38 I CB 0.135 38.175 38.000 0.067 0.000 1.039 38 I HN 0.805 nan 8.210 nan 0.000 0.474 39 G N 1.080 109.885 108.800 0.009 0.000 2.195 39 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.246 39 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.246 39 G C 0.701 175.596 174.900 -0.008 0.000 0.984 39 G CA 0.460 45.559 45.100 -0.003 0.000 0.633 39 G HN 0.532 nan 8.290 nan 0.000 0.525 40 D N 0.578 120.978 120.400 -0.001 0.000 2.324 40 D HA 0.371 5.010 4.640 -0.002 0.000 0.235 40 D C 1.834 178.129 176.300 -0.007 0.000 1.095 40 D CA 0.815 54.814 54.000 -0.001 0.000 0.871 40 D CB -0.649 40.156 40.800 0.008 0.000 0.906 40 D HN 1.659 nan 8.370 nan 0.000 0.522 41 G N 0.977 109.765 108.800 -0.020 0.000 2.199 41 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.254 41 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.254 41 G C 1.233 176.122 174.900 -0.019 0.000 0.982 41 G CA 0.181 45.265 45.100 -0.027 0.000 0.632 41 G HN 0.446 nan 8.290 nan 0.000 0.529 42 R N 0.885 121.383 120.500 -0.004 0.000 2.313 42 R HA 0.380 4.718 4.340 -0.002 0.000 0.199 42 R C 1.881 178.187 176.300 0.009 0.000 0.958 42 R CA 0.916 57.025 56.100 0.015 0.000 1.047 42 R CB -0.075 30.247 30.300 0.037 0.000 0.955 42 R HN 1.411 nan 8.270 nan 0.000 0.481 43 G N 0.943 109.722 108.800 -0.035 0.000 2.498 43 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.245 43 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.245 43 G C -0.823 174.026 174.900 -0.085 0.000 1.204 43 G CA -0.414 44.632 45.100 -0.091 0.000 0.933 43 G HN 0.219 nan 8.290 nan 0.000 0.574 44 Y N 2.059 122.390 120.300 0.051 0.000 2.436 44 Y HA 0.511 5.060 4.550 -0.001 0.000 0.336 44 Y C 1.281 177.159 175.900 -0.037 0.000 1.049 44 Y CA 0.484 58.566 58.100 -0.031 0.000 1.294 44 Y CB 1.009 39.454 38.460 -0.025 0.000 1.179 44 Y HN 0.471 nan 8.280 nan 0.000 0.520 45 T N 3.318 117.930 114.554 0.096 0.000 2.771 45 T HA 0.731 5.080 4.350 -0.002 0.000 0.281 45 T C 0.330 175.013 174.700 -0.029 0.000 0.982 45 T CA -0.607 61.546 62.100 0.089 0.000 0.978 45 T CB 1.118 70.075 68.868 0.149 0.000 0.930 45 T HN 0.897 nan 8.240 nan 0.000 0.447 46 G N 0.555 109.365 108.800 0.018 0.000 2.687 46 G HA2 0.768 4.727 3.960 -0.002 0.000 0.291 46 G HA3 0.768 4.727 3.960 -0.002 0.000 0.291 46 G C -0.141 175.092 174.900 0.556 0.000 1.420 46 G CA 0.000 45.117 45.100 0.029 0.000 0.796 46 G HN 1.047 nan 8.290 nan 0.000 0.485 47 G N -1.242 108.014 108.800 0.760 0.000 2.725 47 G HA2 0.025 3.984 3.960 -0.002 0.000 0.220 47 G HA3 0.025 3.984 3.960 -0.002 0.000 0.220 47 G C 1.088 176.270 174.900 0.469 0.000 1.357 47 G CA 0.539 46.114 45.100 0.792 0.000 0.866 47 G HN 1.831 nan 8.290 nan 0.000 0.548 48 I N -1.797 118.982 120.570 0.348 0.000 2.546 48 I HA 0.203 4.372 4.170 -0.002 0.000 0.255 48 I C 1.687 177.783 176.117 -0.035 0.000 1.163 48 I CA 1.905 63.257 61.300 0.088 0.000 1.457 48 I CB -0.277 37.708 38.000 -0.027 0.000 1.092 48 I HN 0.603 nan 8.210 nan 0.000 0.434 49 I N -0.562 119.893 120.570 -0.191 0.000 3.424 49 I HA 0.642 4.811 4.170 -0.002 0.000 0.339 49 I C 0.824 176.688 176.117 -0.420 0.000 1.549 49 I CA -0.616 60.432 61.300 -0.420 0.000 1.049 49 I CB 0.271 37.846 38.000 -0.709 0.000 1.439 49 I HN 0.167 nan 8.210 nan 0.000 0.500 50 G N 1.088 109.793 108.800 -0.158 0.000 2.333 50 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.296 50 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.296 50 G C -0.109 174.786 174.900 -0.008 0.000 1.059 50 G CA -0.211 44.877 45.100 -0.019 0.000 1.050 50 G HN 0.367 nan 8.290 nan 0.000 0.508 51 F N -0.857 119.206 119.950 0.188 0.000 2.506 51 F HA 0.467 4.993 4.527 -0.002 0.000 0.351 51 F C 1.402 177.307 175.800 0.175 0.000 1.136 51 F CA -0.405 57.727 58.000 0.220 0.000 1.298 51 F CB 0.560 39.753 39.000 0.321 0.000 1.145 51 F HN 0.230 nan 8.300 nan 0.000 0.593 52 C N 0.952 120.454 119.300 0.336 0.000 2.712 52 C HA 0.307 4.766 4.460 -0.002 0.000 0.308 52 C C 1.296 176.419 174.990 0.222 0.000 1.201 52 C CA -0.586 58.570 59.018 0.230 0.000 1.554 52 C CB 1.590 29.423 27.740 0.154 0.000 2.117 52 C HN 0.967 nan 8.230 nan 0.000 0.480 53 S N 1.320 117.139 115.700 0.197 0.000 2.423 53 S HA -0.061 4.408 4.470 -0.002 0.000 0.231 53 S C 1.709 176.374 174.600 0.107 0.000 1.014 53 S CA 1.419 59.715 58.200 0.161 0.000 0.965 53 S CB -0.425 62.874 63.200 0.166 0.000 0.785 53 S HN 1.073 nan 8.310 nan 0.000 0.495 54 G N 1.654 110.506 108.800 0.086 0.000 2.394 54 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.215 54 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.215 54 G C 1.434 176.378 174.900 0.073 0.000 1.165 54 G CA 1.147 46.282 45.100 0.059 0.000 0.784 54 G HN 0.552 nan 8.290 nan 0.000 0.535 55 T N 0.449 115.061 114.554 0.097 0.000 2.962 55 T HA 0.227 4.576 4.350 -0.002 0.000 0.270 55 T C 2.083 176.851 174.700 0.113 0.000 1.088 55 T CA 1.667 63.830 62.100 0.103 0.000 1.127 55 T CB -0.181 68.762 68.868 0.125 0.000 0.883 55 T HN 0.993 nan 8.240 nan 0.000 0.493 56 G N 1.772 110.650 108.800 0.131 0.000 2.258 56 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.233 56 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.233 56 G C 0.784 175.791 174.900 0.178 0.000 1.006 56 G CA 0.579 45.759 45.100 0.133 0.000 0.620 56 G HN 0.624 nan 8.290 nan 0.000 0.511 57 D N 0.342 120.880 120.400 0.229 0.000 2.213 57 D HA 0.127 4.766 4.640 -0.002 0.000 0.205 57 D C 2.278 178.820 176.300 0.404 0.000 0.961 57 D CA 1.066 55.258 54.000 0.321 0.000 0.853 57 D CB -0.620 40.403 40.800 0.372 0.000 0.967 57 D HN 0.458 nan 8.370 nan 0.000 0.496 58 M N -0.101 119.742 119.600 0.405 0.000 2.159 58 M HA -0.107 4.372 4.480 -0.002 0.000 0.263 58 M C 2.008 178.501 176.300 0.322 0.000 1.063 58 M CA 1.119 56.662 55.300 0.406 0.000 1.110 58 M CB -0.030 32.822 32.600 0.420 0.000 1.374 58 M HN 0.136 nan 8.290 nan 0.000 0.411 59 L N 0.506 121.882 121.223 0.255 0.000 2.046 59 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 59 L C 1.834 178.828 176.870 0.207 0.000 1.077 59 L CA 2.013 56.979 54.840 0.210 0.000 0.747 59 L CB -0.796 41.359 42.059 0.159 0.000 0.896 59 L HN 0.325 nan 8.230 nan 0.000 0.432 60 E N -0.679 119.645 120.200 0.206 0.000 2.110 60 E HA -0.235 4.114 4.350 -0.002 0.000 0.193 60 E C 2.111 178.841 176.600 0.217 0.000 0.988 60 E CA 1.353 57.869 56.400 0.194 0.000 0.804 60 E CB -0.309 29.501 29.700 0.184 0.000 0.745 60 E HN 0.490 nan 8.360 nan 0.000 0.458 61 L N 0.694 122.041 121.223 0.208 0.000 1.971 61 L HA -0.166 4.173 4.340 -0.002 0.000 0.215 61 L C 2.353 179.370 176.870 0.245 0.000 1.072 61 L CA 1.992 56.912 54.840 0.133 0.000 0.758 61 L CB -0.739 41.239 42.059 -0.134 0.000 0.889 61 L HN 0.157 nan 8.230 nan 0.000 0.433 62 V N -1.907 118.177 119.914 0.283 0.000 3.306 62 V HA -0.103 4.016 4.120 -0.002 0.000 0.264 62 V C 2.111 178.364 176.094 0.265 0.000 1.149 62 V CA 1.199 63.704 62.300 0.341 0.000 1.143 62 V CB -0.435 31.597 31.823 0.348 0.000 0.767 62 V HN 0.680 nan 8.190 nan 0.000 0.476 63 Q N -0.200 119.735 119.800 0.226 0.000 2.119 63 Q HA -0.212 4.127 4.340 -0.002 0.000 0.201 63 Q C 2.177 178.301 176.000 0.207 0.000 0.972 63 Q CA 2.005 57.916 55.803 0.180 0.000 0.847 63 Q CB -0.287 28.548 28.738 0.162 0.000 0.903 63 Q HN 0.891 nan 8.270 nan 0.000 0.433 64 H N 0.001 119.163 119.070 0.152 0.000 2.293 64 H HA -0.190 4.365 4.556 -0.002 0.000 0.300 64 H C 1.755 177.200 175.328 0.196 0.000 1.082 64 H CA 1.717 57.853 56.048 0.146 0.000 1.308 64 H CB -0.475 29.367 29.762 0.133 0.000 1.375 64 H HN 0.228 nan 8.280 nan 0.000 0.495 65 Y N 1.133 121.404 120.300 -0.047 0.000 2.151 65 Y HA -0.230 4.319 4.550 -0.002 0.000 0.284 65 Y C 2.469 178.331 175.900 -0.064 0.000 1.166 65 Y CA 2.214 60.275 58.100 -0.065 0.000 1.163 65 Y CB -0.846 37.661 38.460 0.079 0.000 0.974 65 Y HN 0.275 nan 8.280 nan 0.000 0.511 66 T N 0.109 114.638 114.554 -0.042 0.000 2.867 66 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 66 T C 1.355 176.008 174.700 -0.079 0.000 1.057 66 T CA 1.378 63.399 62.100 -0.133 0.000 1.136 66 T CB -0.223 68.615 68.868 -0.049 0.000 0.874 66 T HN 0.356 nan 8.240 nan 0.000 0.466 67 D N 0.903 121.290 120.400 -0.022 0.000 2.178 67 D HA 0.003 4.642 4.640 -0.002 0.000 0.202 67 D C 1.866 178.139 176.300 -0.045 0.000 0.974 67 D CA 0.543 54.538 54.000 -0.009 0.000 0.841 67 D CB -0.130 40.704 40.800 0.057 0.000 0.953 67 D HN 0.219 nan 8.370 nan 0.000 0.478 68 L N 0.198 121.365 121.223 -0.093 0.000 2.131 68 L HA 0.098 4.437 4.340 -0.002 0.000 0.206 68 L C 0.840 177.668 176.870 -0.069 0.000 1.087 68 L CA 1.100 55.892 54.840 -0.080 0.000 0.767 68 L CB -0.089 41.906 42.059 -0.108 0.000 0.917 68 L HN -0.070 nan 8.230 nan 0.000 0.441 69 E N -1.324 118.798 120.200 -0.130 0.000 2.731 69 E HA 0.176 4.524 4.350 -0.002 0.000 0.248 69 E C -2.012 174.450 176.600 -0.230 0.000 1.084 69 E CA -1.497 54.800 56.400 -0.173 0.000 0.776 69 E CB 1.312 30.888 29.700 -0.207 0.000 1.404 69 E HN -0.011 nan 8.360 nan 0.000 0.395 70 P HA -0.111 nan 4.420 nan 0.000 0.215 70 P C 0.958 178.167 177.300 -0.151 0.000 1.157 70 P CA 1.170 64.193 63.100 -0.130 0.000 0.874 70 P CB 0.227 31.879 31.700 -0.079 0.000 0.790 71 G N -0.657 108.059 108.800 -0.140 0.000 3.474 71 G HA2 0.017 3.976 3.960 -0.002 0.000 0.269 71 G HA3 0.017 3.976 3.960 -0.002 0.000 0.269 71 G C 0.081 174.876 174.900 -0.176 0.000 1.339 71 G CA -0.337 44.684 45.100 -0.133 0.000 1.258 71 G HN 0.369 nan 8.290 nan 0.000 0.560 72 N N -0.347 118.178 118.700 -0.292 0.000 2.399 72 N HA 0.166 4.904 4.740 -0.002 0.000 0.250 72 N C 1.406 176.777 175.510 -0.230 0.000 1.272 72 N CA -0.495 52.334 53.050 -0.367 0.000 0.928 72 N CB 0.694 38.626 38.487 -0.926 0.000 1.158 72 N HN 0.155 nan 8.380 nan 0.000 0.463 73 I N -2.806 117.681 120.570 -0.137 0.000 3.444 73 I HA 0.084 4.253 4.170 -0.002 0.000 0.287 73 I C 0.484 176.635 176.117 0.057 0.000 1.302 73 I CA 0.599 61.872 61.300 -0.045 0.000 1.368 73 I CB -0.341 37.650 38.000 -0.015 0.000 1.048 73 I HN 0.464 nan 8.210 nan 0.000 0.487 74 L N 0.704 121.950 121.223 0.039 0.000 2.590 74 L HA 0.344 4.683 4.340 -0.002 0.000 0.227 74 L C 2.709 179.728 176.870 0.248 0.000 1.099 74 L CA 0.496 55.487 54.840 0.252 0.000 0.872 74 L CB -0.016 42.120 42.059 0.128 0.000 1.088 74 L HN 0.311 nan 8.230 nan 0.000 0.479 75 A N 1.434 124.275 122.820 0.035 0.000 2.015 75 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 75 A C 2.248 179.845 177.584 0.022 0.000 1.163 75 A CA 1.493 53.543 52.037 0.021 0.000 0.646 75 A CB -0.292 18.667 19.000 -0.067 0.000 0.806 75 A HN 0.509 nan 8.150 nan 0.000 0.448 76 K N -1.384 118.982 120.400 -0.057 0.000 2.152 76 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 76 K C 1.079 177.578 176.600 -0.169 0.000 1.048 76 K CA 1.738 57.917 56.287 -0.180 0.000 0.933 76 K CB -0.604 31.682 32.500 -0.358 0.000 0.721 76 K HN 0.494 nan 8.250 nan 0.000 0.447 77 Y N 1.014 121.353 120.300 0.066 0.000 2.529 77 Y HA 0.067 4.615 4.550 -0.002 0.000 0.290 77 Y C 1.714 177.639 175.900 0.042 0.000 1.177 77 Y CA -0.205 57.932 58.100 0.062 0.000 1.305 77 Y CB 0.065 38.600 38.460 0.127 0.000 1.047 77 Y HN -0.013 nan 8.280 nan 0.000 0.522 78 L N 0.671 121.993 121.223 0.165 0.000 2.046 78 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 78 L C -0.370 176.552 176.870 0.088 0.000 1.077 78 L CA 1.758 56.672 54.840 0.125 0.000 0.747 78 L CB -2.158 39.956 42.059 0.091 0.000 0.896 78 L HN 0.142 nan 8.230 nan 0.000 0.432 79 P HA -0.130 nan 4.420 nan 0.000 0.215 79 P C 1.632 178.963 177.300 0.051 0.000 1.153 79 P CA 1.847 64.975 63.100 0.046 0.000 0.853 79 P CB 0.070 31.787 31.700 0.027 0.000 0.788 80 A N -0.892 121.968 122.820 0.066 0.000 1.873 80 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 80 A C 2.018 179.621 177.584 0.033 0.000 1.186 80 A CA 1.334 53.407 52.037 0.059 0.000 0.616 80 A CB -1.620 17.441 19.000 0.102 0.000 0.823 80 A HN 0.045 nan 8.150 nan 0.000 0.442 81 L N 0.229 121.473 121.223 0.035 0.000 2.042 81 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 81 L C 2.361 179.262 176.870 0.053 0.000 1.076 81 L CA 1.946 56.804 54.840 0.029 0.000 0.749 81 L CB -0.848 41.258 42.059 0.078 0.000 0.893 81 L HN 0.394 nan 8.230 nan 0.000 0.432 82 K N -0.746 119.689 120.400 0.059 0.000 2.057 82 K HA -0.211 4.108 4.320 -0.002 0.000 0.206 82 K C 2.144 178.769 176.600 0.041 0.000 1.050 82 K CA 1.247 57.566 56.287 0.054 0.000 0.935 82 K CB -0.122 32.410 32.500 0.052 0.000 0.715 82 K HN 0.212 nan 8.250 nan 0.000 0.439 83 K N 1.088 121.509 120.400 0.034 0.000 2.026 83 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 83 K C 1.903 178.517 176.600 0.023 0.000 1.048 83 K CA 1.108 57.411 56.287 0.026 0.000 0.929 83 K CB 0.034 32.548 32.500 0.024 0.000 0.713 83 K HN -0.098 nan 8.250 nan 0.000 0.439 84 V N 1.858 121.785 119.914 0.022 0.000 2.913 84 V HA -0.149 3.970 4.120 -0.002 0.000 0.260 84 V C 0.926 177.033 176.094 0.022 0.000 1.098 84 V CA 0.781 63.090 62.300 0.016 0.000 1.121 84 V CB -1.004 30.826 31.823 0.012 0.000 0.714 84 V HN 0.402 nan 8.190 nan 0.000 0.487 85 N N 0.444 119.165 118.700 0.035 0.000 2.468 85 N HA 0.255 4.994 4.740 -0.002 0.000 0.265 85 N C 1.068 176.599 175.510 0.035 0.000 1.199 85 N CA 0.774 53.851 53.050 0.046 0.000 0.928 85 N CB 0.483 39.005 38.487 0.059 0.000 1.059 85 N HN 0.366 nan 8.380 nan 0.000 0.467 86 G N 1.457 110.279 108.800 0.035 0.000 2.159 86 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.227 86 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.227 86 G C -0.113 174.794 174.900 0.011 0.000 0.986 86 G CA 0.254 45.369 45.100 0.025 0.000 0.651 86 G HN 0.977 nan 8.290 nan 0.000 0.523 87 S N -1.746 113.956 115.700 0.004 0.000 2.685 87 S HA 0.828 5.297 4.470 -0.002 0.000 0.282 87 S C 0.553 175.134 174.600 -0.033 0.000 1.159 87 S CA 0.222 58.412 58.200 -0.017 0.000 0.833 87 S CB 1.603 64.789 63.200 -0.023 0.000 1.151 87 S HN 1.724 nan 8.310 nan 0.000 0.485 88 A N 0.823 123.603 122.820 -0.067 0.000 2.370 88 A HA 0.549 4.868 4.320 -0.002 0.000 0.238 88 A C 0.921 178.382 177.584 -0.204 0.000 1.289 88 A CA -0.060 51.910 52.037 -0.112 0.000 0.885 88 A CB -0.960 17.968 19.000 -0.120 0.000 0.961 88 A HN 0.938 nan 8.150 nan 0.000 0.499 89 S N -0.405 115.207 115.700 -0.146 0.000 2.558 89 S HA 0.014 4.483 4.470 -0.002 0.000 0.291 89 S C 0.695 175.245 174.600 -0.084 0.000 1.306 89 S CA 0.158 58.267 58.200 -0.152 0.000 1.056 89 S CB -0.022 63.141 63.200 -0.062 0.000 0.836 89 S HN 0.662 nan 8.310 nan 0.000 0.504 90 H N 1.795 120.814 119.070 -0.084 0.000 2.549 90 H HA 0.221 4.776 4.556 -0.002 0.000 0.279 90 H C 0.698 176.044 175.328 0.029 0.000 1.018 90 H CA -0.233 55.795 56.048 -0.035 0.000 1.175 90 H CB 0.403 30.160 29.762 -0.009 0.000 1.485 90 H HN 0.505 nan 8.280 nan 0.000 0.543 91 S N 0.757 116.518 115.700 0.102 0.000 2.670 91 S HA 0.119 4.588 4.470 -0.002 0.000 0.308 91 S C 1.409 176.060 174.600 0.085 0.000 1.232 91 S CA 0.868 59.114 58.200 0.078 0.000 1.126 91 S CB -0.472 62.752 63.200 0.039 0.000 0.897 91 S HN 0.814 nan 8.310 nan 0.000 0.508 92 G N 3.322 112.185 108.800 0.106 0.000 2.136 92 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.242 92 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.242 92 G C 0.009 175.023 174.900 0.190 0.000 0.989 92 G CA 0.419 45.594 45.100 0.125 0.000 0.682 92 G HN 0.652 nan 8.290 nan 0.000 0.522 93 L N -0.979 120.338 121.223 0.156 0.000 3.431 93 L HA 0.842 5.180 4.340 -0.002 0.000 0.211 93 L C 2.220 179.200 176.870 0.183 0.000 1.345 93 L CA 1.892 56.785 54.840 0.087 0.000 2.093 93 L CB -0.833 41.177 42.059 -0.080 0.000 2.118 93 L HN 1.529 nan 8.230 nan 0.000 0.867 94 G N -0.335 108.602 108.800 0.228 0.000 2.566 94 G HA2 -0.385 3.573 3.960 -0.002 0.000 0.280 94 G HA3 -0.385 3.573 3.960 -0.002 0.000 0.280 94 G C 0.897 175.855 174.900 0.096 0.000 1.225 94 G CA 1.191 46.401 45.100 0.185 0.000 0.966 94 G HN 0.634 nan 8.290 nan 0.000 0.560 95 T N 0.185 114.789 114.554 0.083 0.000 2.746 95 T HA -0.014 4.335 4.350 -0.002 0.000 0.267 95 T C 0.165 174.895 174.700 0.050 0.000 1.039 95 T CA 2.195 64.320 62.100 0.042 0.000 1.142 95 T CB -1.178 67.719 68.868 0.048 0.000 0.866 95 T HN 0.479 nan 8.240 nan 0.000 0.444 96 P HA -0.047 nan 4.420 nan 0.000 0.215 96 P C 1.294 178.687 177.300 0.155 0.000 1.153 96 P CA 0.617 63.818 63.100 0.168 0.000 0.853 96 P CB -0.224 31.627 31.700 0.253 0.000 0.788 97 F N 0.465 120.340 119.950 -0.124 0.000 2.095 97 F HA -0.212 4.314 4.527 -0.002 0.000 0.298 97 F C 1.956 177.550 175.800 -0.344 0.000 1.104 97 F CA 1.909 59.586 58.000 -0.538 0.000 1.232 97 F CB -1.250 37.348 39.000 -0.669 0.000 0.987 97 F HN -0.126 nan 8.300 nan 0.000 0.475 98 T N 0.322 114.648 114.554 -0.379 0.000 2.915 98 T HA -0.124 4.225 4.350 -0.002 0.000 0.269 98 T C 2.020 176.589 174.700 -0.219 0.000 1.071 98 T CA 1.104 62.950 62.100 -0.424 0.000 1.132 98 T CB -0.145 68.508 68.868 -0.358 0.000 0.878 98 T HN 0.225 nan 8.240 nan 0.000 0.479 99 K N 0.754 121.081 120.400 -0.121 0.000 2.076 99 K HA -0.056 4.263 4.320 -0.002 0.000 0.204 99 K C 1.928 178.495 176.600 -0.055 0.000 1.051 99 K CA 1.164 57.418 56.287 -0.055 0.000 0.949 99 K CB -0.121 32.372 32.500 -0.011 0.000 0.726 99 K HN 0.176 nan 8.250 nan 0.000 0.443 100 D N 0.187 120.545 120.400 -0.070 0.000 2.144 100 D HA -0.204 4.435 4.640 -0.002 0.000 0.199 100 D C 1.385 177.587 176.300 -0.163 0.000 0.984 100 D CA 0.661 54.620 54.000 -0.068 0.000 0.834 100 D CB -0.144 40.679 40.800 0.038 0.000 0.955 100 D HN 0.314 nan 8.370 nan 0.000 0.465 101 W N 1.717 122.721 121.300 -0.493 0.000 2.355 101 W HA -0.184 4.475 4.660 -0.001 0.000 0.309 101 W C 2.047 178.428 176.519 -0.229 0.000 1.206 101 W CA 1.962 59.011 57.345 -0.492 0.000 1.284 101 W CB -0.430 28.647 29.460 -0.638 0.000 1.145 101 W HN 0.004 nan 8.180 nan 0.000 0.502 102 A N 0.092 122.975 122.820 0.106 0.000 2.015 102 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 102 A C 1.936 179.523 177.584 0.005 0.000 1.163 102 A CA 2.140 54.237 52.037 0.100 0.000 0.646 102 A CB -1.099 17.946 19.000 0.074 0.000 0.806 102 A HN 0.294 nan 8.150 nan 0.000 0.448 103 T N 0.028 114.557 114.554 -0.041 0.000 2.812 103 T HA 0.058 4.407 4.350 -0.002 0.000 0.264 103 T C 2.231 176.881 174.700 -0.083 0.000 1.042 103 T CA 1.283 63.355 62.100 -0.047 0.000 1.140 103 T CB -0.344 68.500 68.868 -0.040 0.000 0.870 103 T HN 0.568 nan 8.240 nan 0.000 0.445 104 A N 1.416 124.129 122.820 -0.178 0.000 2.024 104 A HA 0.143 4.462 4.320 -0.002 0.000 0.220 104 A C 2.493 180.003 177.584 -0.124 0.000 1.164 104 A CA 1.645 53.517 52.037 -0.275 0.000 0.643 104 A CB -0.864 17.672 19.000 -0.774 0.000 0.806 104 A HN 0.497 nan 8.150 nan 0.000 0.451 105 A N -0.586 122.209 122.820 -0.040 0.000 2.172 105 A HA -0.064 4.255 4.320 -0.002 0.000 0.216 105 A C 1.915 179.465 177.584 -0.056 0.000 1.154 105 A CA 1.382 53.436 52.037 0.028 0.000 0.701 105 A CB -0.297 18.748 19.000 0.075 0.000 0.789 105 A HN 0.535 nan 8.150 nan 0.000 0.465 106 K N -0.264 120.108 120.400 -0.047 0.000 2.379 106 K HA -0.003 4.316 4.320 -0.002 0.000 0.194 106 K C -0.243 176.318 176.600 -0.065 0.000 1.031 106 K CA 0.127 56.381 56.287 -0.055 0.000 1.037 106 K CB 0.131 32.612 32.500 -0.032 0.000 0.824 106 K HN 0.402 nan 8.250 nan 0.000 0.516 107 D N 1.112 121.480 120.400 -0.053 0.000 2.277 107 D HA -0.018 4.621 4.640 -0.002 0.000 0.249 107 D C 1.089 177.342 176.300 -0.078 0.000 1.134 107 D CA 0.011 53.995 54.000 -0.026 0.000 0.863 107 D CB 1.603 42.434 40.800 0.051 0.000 1.143 107 D HN 0.094 nan 8.370 nan 0.000 0.458 108 T N 0.380 114.886 114.554 -0.080 0.000 2.915 108 T HA -0.101 4.248 4.350 -0.002 0.000 0.269 108 T C 1.845 176.485 174.700 -0.101 0.000 1.071 108 T CA 0.771 62.795 62.100 -0.126 0.000 1.132 108 T CB -0.280 68.537 68.868 -0.085 0.000 0.878 108 T HN 0.216 nan 8.240 nan 0.000 0.479 109 V N 0.433 120.341 119.914 -0.010 0.000 2.809 109 V HA 0.045 4.163 4.120 -0.002 0.000 0.256 109 V C 2.089 178.185 176.094 0.004 0.000 1.080 109 V CA 1.037 63.364 62.300 0.045 0.000 1.102 109 V CB -0.997 30.905 31.823 0.132 0.000 0.705 109 V HN 0.444 nan 8.190 nan 0.000 0.475 110 F N 1.193 120.927 119.950 -0.359 0.000 2.187 110 F HA -0.073 4.453 4.527 -0.002 0.000 0.295 110 F C 2.368 177.832 175.800 -0.560 0.000 1.091 110 F CA 1.397 58.867 58.000 -0.883 0.000 1.308 110 F CB -0.454 37.922 39.000 -1.038 0.000 1.030 110 F HN 0.162 nan 8.300 nan 0.000 0.487 111 Q N -0.335 119.110 119.800 -0.592 0.000 2.045 111 Q HA -0.320 4.019 4.340 -0.002 0.000 0.206 111 Q C 2.196 178.015 176.000 -0.302 0.000 0.991 111 Q CA 2.161 57.474 55.803 -0.816 0.000 0.851 111 Q CB -0.477 27.688 28.738 -0.955 0.000 0.911 111 Q HN 0.364 nan 8.270 nan 0.000 0.418 112 Q N 0.483 120.181 119.800 -0.169 0.000 2.135 112 Q HA -0.142 4.197 4.340 -0.002 0.000 0.204 112 Q C 1.814 177.831 176.000 0.029 0.000 0.981 112 Q CA 1.851 57.643 55.803 -0.017 0.000 0.856 112 Q CB -0.406 28.333 28.738 0.002 0.000 0.902 112 Q HN 0.384 nan 8.270 nan 0.000 0.425 113 A N 0.035 122.822 122.820 -0.055 0.000 1.930 113 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 113 A C 2.018 179.620 177.584 0.031 0.000 1.175 113 A CA 1.547 53.620 52.037 0.060 0.000 0.627 113 A CB -0.499 18.476 19.000 -0.042 0.000 0.815 113 A HN 0.553 nan 8.150 nan 0.000 0.443 114 Q N -0.439 119.256 119.800 -0.175 0.000 2.079 114 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 114 Q C 1.784 177.951 176.000 0.279 0.000 0.974 114 Q CA 1.368 57.150 55.803 -0.035 0.000 0.840 114 Q CB -0.268 28.457 28.738 -0.023 0.000 0.898 114 Q HN 0.613 nan 8.270 nan 0.000 0.430 115 N N 1.055 119.912 118.700 0.261 0.000 2.120 115 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 115 N C 1.271 176.892 175.510 0.185 0.000 1.024 115 N CA 1.265 54.457 53.050 0.236 0.000 0.852 115 N CB -0.316 38.312 38.487 0.234 0.000 1.003 115 N HN 0.211 nan 8.380 nan 0.000 0.424 116 D N 0.856 121.368 120.400 0.185 0.000 2.144 116 D HA -0.104 4.535 4.640 -0.002 0.000 0.199 116 D C 1.664 178.045 176.300 0.135 0.000 0.984 116 D CA 0.817 54.908 54.000 0.153 0.000 0.834 116 D CB -0.020 40.912 40.800 0.220 0.000 0.955 116 D HN 0.295 nan 8.370 nan 0.000 0.465 117 E N 0.527 120.856 120.200 0.216 0.000 2.107 117 E HA -0.105 4.244 4.350 -0.002 0.000 0.191 117 E C 2.099 178.936 176.600 0.395 0.000 0.982 117 E CA 0.184 56.765 56.400 0.301 0.000 0.809 117 E CB -0.071 29.895 29.700 0.443 0.000 0.756 117 E HN 0.242 nan 8.360 nan 0.000 0.459 118 R N 1.409 122.157 120.500 0.413 0.000 2.083 118 R HA -0.175 4.164 4.340 -0.002 0.000 0.237 118 R C 1.331 177.854 176.300 0.371 0.000 1.137 118 R CA 1.771 58.090 56.100 0.365 0.000 0.951 118 R CB -0.230 30.196 30.300 0.211 0.000 0.851 118 R HN 0.027 nan 8.270 nan 0.000 0.434 119 D N 0.141 120.687 120.400 0.244 0.000 2.097 119 D HA -0.162 4.476 4.640 -0.002 0.000 0.195 119 D C 2.041 178.465 176.300 0.206 0.000 0.989 119 D CA 1.028 55.167 54.000 0.232 0.000 0.827 119 D CB -0.349 40.528 40.800 0.129 0.000 0.966 119 D HN 0.243 nan 8.370 nan 0.000 0.456 120 R N 0.287 120.874 120.500 0.146 0.000 2.096 120 R HA -0.130 4.209 4.340 -0.002 0.000 0.240 120 R C 1.904 178.234 176.300 0.051 0.000 1.139 120 R CA 1.321 57.469 56.100 0.081 0.000 0.952 120 R CB -0.096 30.232 30.300 0.047 0.000 0.854 120 R HN 0.107 nan 8.270 nan 0.000 0.436 121 V N -1.160 118.781 119.914 0.045 0.000 2.949 121 V HA -0.024 4.095 4.120 -0.002 0.000 0.245 121 V C 0.983 176.861 176.094 -0.361 0.000 1.086 121 V CA 0.984 63.170 62.300 -0.190 0.000 1.097 121 V CB -0.081 31.566 31.823 -0.294 0.000 0.762 121 V HN 0.278 nan 8.190 nan 0.000 0.470 122 Y N -2.271 118.088 120.300 0.098 0.000 2.569 122 Y HA 0.230 4.779 4.550 -0.002 0.000 0.278 122 Y C 1.902 177.923 175.900 0.202 0.000 1.130 122 Y CA 0.194 58.361 58.100 0.112 0.000 1.280 122 Y CB -0.549 37.997 38.460 0.144 0.000 1.379 122 Y HN 0.107 nan 8.280 nan 0.000 0.508 123 F N 1.813 121.963 119.950 0.333 0.000 2.051 123 F HA -0.201 4.325 4.527 -0.001 0.000 0.296 123 F C 1.775 177.561 175.800 -0.024 0.000 1.122 123 F CA 2.037 60.047 58.000 0.018 0.000 1.201 123 F CB -0.260 38.618 39.000 -0.204 0.000 0.978 123 F HN -0.002 nan 8.300 nan 0.000 0.472 124 D N 0.129 120.590 120.400 0.101 0.000 2.144 124 D HA -0.086 4.553 4.640 -0.002 0.000 0.200 124 D C -0.445 175.811 176.300 -0.073 0.000 0.978 124 D CA 1.304 55.297 54.000 -0.012 0.000 0.833 124 D CB -1.840 39.016 40.800 0.094 0.000 0.961 124 D HN 0.279 nan 8.370 nan 0.000 0.470 125 P HA -0.019 nan 4.420 nan 0.000 0.217 125 P C 1.204 178.459 177.300 -0.076 0.000 1.151 125 P CA 1.552 64.625 63.100 -0.046 0.000 0.828 125 P CB 0.071 31.746 31.700 -0.043 0.000 0.788 126 A N -0.666 122.054 122.820 -0.167 0.000 1.872 126 A HA -0.112 4.207 4.320 -0.002 0.000 0.214 126 A C 2.337 179.854 177.584 -0.111 0.000 1.187 126 A CA 1.526 53.434 52.037 -0.216 0.000 0.614 126 A CB -1.594 17.249 19.000 -0.262 0.000 0.826 126 A HN -0.001 nan 8.150 nan 0.000 0.442 127 V N -0.263 119.464 119.914 -0.312 0.000 2.358 127 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 127 V C 2.869 178.861 176.094 -0.171 0.000 1.047 127 V CA 2.333 64.432 62.300 -0.335 0.000 1.035 127 V CB -0.455 30.977 31.823 -0.652 0.000 0.658 127 V HN 0.685 nan 8.190 nan 0.000 0.452 128 S N -0.832 114.796 115.700 -0.119 0.000 2.383 128 S HA -0.258 4.211 4.470 -0.002 0.000 0.227 128 S C 2.027 176.626 174.600 -0.001 0.000 1.026 128 S CA 1.866 60.034 58.200 -0.054 0.000 0.981 128 S CB -0.217 62.965 63.200 -0.030 0.000 0.818 128 S HN 0.559 nan 8.310 nan 0.000 0.472 129 Q N 1.227 121.071 119.800 0.073 0.000 2.119 129 Q HA 0.171 4.509 4.340 -0.002 0.000 0.201 129 Q C 2.063 178.175 176.000 0.186 0.000 0.972 129 Q CA 1.807 57.718 55.803 0.180 0.000 0.847 129 Q CB -0.910 28.029 28.738 0.335 0.000 0.903 129 Q HN 0.606 nan 8.270 nan 0.000 0.433 130 A N 0.431 123.298 122.820 0.077 0.000 1.902 130 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 130 A C 1.966 179.421 177.584 -0.216 0.000 1.181 130 A CA 1.801 53.644 52.037 -0.324 0.000 0.623 130 A CB -0.431 18.246 19.000 -0.538 0.000 0.818 130 A HN 0.402 nan 8.150 nan 0.000 0.443 131 K N -0.115 120.203 120.400 -0.137 0.000 2.147 131 K HA 0.020 4.339 4.320 -0.002 0.000 0.205 131 K C 2.142 178.696 176.600 -0.077 0.000 1.049 131 K CA 0.991 57.215 56.287 -0.105 0.000 0.936 131 K CB -0.302 32.149 32.500 -0.082 0.000 0.722 131 K HN 0.439 nan 8.250 nan 0.000 0.446 132 A N 1.610 124.401 122.820 -0.048 0.000 1.972 132 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 132 A C 1.220 178.770 177.584 -0.057 0.000 1.169 132 A CA 1.788 53.805 52.037 -0.033 0.000 0.635 132 A CB -0.253 18.749 19.000 0.002 0.000 0.810 132 A HN 0.152 nan 8.150 nan 0.000 0.446 133 D N -1.309 119.043 120.400 -0.081 0.000 2.355 133 D HA 0.265 4.904 4.640 -0.002 0.000 0.218 133 D C 1.334 177.527 176.300 -0.179 0.000 1.004 133 D CA 1.127 55.037 54.000 -0.150 0.000 0.880 133 D CB -0.048 40.650 40.800 -0.169 0.000 0.911 133 D HN 0.582 nan 8.370 nan 0.000 0.528 134 G N 0.318 109.035 108.800 -0.138 0.000 2.137 134 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.237 134 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.237 134 G C -0.150 174.674 174.900 -0.126 0.000 1.002 134 G CA -0.291 44.738 45.100 -0.118 0.000 0.702 134 G HN 0.186 nan 8.290 nan 0.000 0.515 135 L N 0.467 121.592 121.223 -0.164 0.000 2.334 135 L HA 0.613 4.952 4.340 -0.002 0.000 0.277 135 L C 1.347 178.135 176.870 -0.136 0.000 1.075 135 L CA -0.511 54.227 54.840 -0.170 0.000 0.804 135 L CB 0.903 42.780 42.059 -0.303 0.000 1.174 135 L HN 0.304 nan 8.230 nan 0.000 0.438 136 R N 1.400 121.841 120.500 -0.097 0.000 2.584 136 R HA 0.438 4.777 4.340 -0.002 0.000 0.253 136 R C 1.168 177.420 176.300 -0.080 0.000 1.251 136 R CA -0.049 56.006 56.100 -0.076 0.000 1.129 136 R CB 0.068 30.338 30.300 -0.049 0.000 1.239 136 R HN 0.755 nan 8.270 nan 0.000 0.595 137 A N 0.795 123.579 122.820 -0.060 0.000 1.972 137 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 137 A C 1.965 179.545 177.584 -0.006 0.000 1.169 137 A CA 1.068 53.076 52.037 -0.049 0.000 0.635 137 A CB -0.553 18.412 19.000 -0.058 0.000 0.810 137 A HN 0.567 nan 8.150 nan 0.000 0.446 138 L N -0.336 120.889 121.223 0.003 0.000 2.131 138 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 138 L C 2.246 179.163 176.870 0.077 0.000 1.092 138 L CA 2.065 56.955 54.840 0.084 0.000 0.759 138 L CB -1.151 40.956 42.059 0.080 0.000 0.903 138 L HN 0.421 nan 8.230 nan 0.000 0.435 139 G N -0.879 107.897 108.800 -0.040 0.000 2.394 139 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.215 139 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.215 139 G C 1.379 176.094 174.900 -0.307 0.000 1.165 139 G CA 0.349 45.343 45.100 -0.176 0.000 0.784 139 G HN 0.466 nan 8.290 nan 0.000 0.535 140 Q N -0.788 118.878 119.800 -0.223 0.000 2.084 140 Q HA -0.096 4.243 4.340 -0.002 0.000 0.202 140 Q C 2.193 178.159 176.000 -0.057 0.000 0.978 140 Q CA 1.284 56.963 55.803 -0.207 0.000 0.844 140 Q CB -0.280 28.364 28.738 -0.157 0.000 0.898 140 Q HN 0.507 nan 8.270 nan 0.000 0.426 141 F N 1.181 121.092 119.950 -0.065 0.000 2.084 141 F HA -0.117 4.409 4.527 -0.002 0.000 0.296 141 F C 2.164 178.027 175.800 0.106 0.000 1.111 141 F CA 1.302 59.323 58.000 0.036 0.000 1.224 141 F CB -0.670 38.338 39.000 0.013 0.000 0.991 141 F HN -0.004 nan 8.300 nan 0.000 0.471 142 A N -0.346 122.384 122.820 -0.149 0.000 1.948 142 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 142 A C 2.111 179.738 177.584 0.071 0.000 1.177 142 A CA 1.873 53.854 52.037 -0.094 0.000 0.636 142 A CB -1.526 17.535 19.000 0.101 0.000 0.815 142 A HN 0.544 nan 8.150 nan 0.000 0.449 143 Y N -1.877 118.285 120.300 -0.231 0.000 2.145 143 Y HA -0.188 4.361 4.550 -0.002 0.000 0.286 143 Y C 2.326 178.058 175.900 -0.280 0.000 1.145 143 Y CA 0.858 58.852 58.100 -0.177 0.000 1.148 143 Y CB -1.342 37.005 38.460 -0.190 0.000 0.981 143 Y HN 0.513 nan 8.280 nan 0.000 0.507 144 Y N 1.051 121.210 120.300 -0.236 0.000 2.097 144 Y HA -0.274 4.275 4.550 -0.002 0.000 0.282 144 Y C 2.301 178.045 175.900 -0.260 0.000 1.152 144 Y CA 2.008 59.949 58.100 -0.265 0.000 1.136 144 Y CB -0.892 37.456 38.460 -0.186 0.000 0.975 144 Y HN 0.209 nan 8.280 nan 0.000 0.498 145 D N -0.400 119.655 120.400 -0.575 0.000 2.190 145 D HA -0.203 4.436 4.640 -0.002 0.000 0.200 145 D C 2.071 178.198 176.300 -0.287 0.000 0.992 145 D CA 1.494 55.155 54.000 -0.566 0.000 0.854 145 D CB -0.271 40.090 40.800 -0.732 0.000 0.936 145 D HN 0.463 nan 8.370 nan 0.000 0.462 146 A N -0.192 122.577 122.820 -0.086 0.000 1.930 146 A HA 0.021 4.340 4.320 -0.002 0.000 0.215 146 A C 2.279 179.946 177.584 0.139 0.000 1.176 146 A CA 0.522 52.670 52.037 0.185 0.000 0.632 146 A CB -0.525 18.764 19.000 0.483 0.000 0.819 146 A HN 0.403 nan 8.150 nan 0.000 0.445 147 I N -0.728 119.778 120.570 -0.106 0.000 2.617 147 I HA -0.116 4.053 4.170 -0.002 0.000 0.256 147 I C 2.091 178.207 176.117 -0.002 0.000 1.167 147 I CA 0.597 61.855 61.300 -0.070 0.000 1.469 147 I CB 0.170 37.963 38.000 -0.345 0.000 1.098 147 I HN 0.147 nan 8.210 nan 0.000 0.436 148 V N 0.669 120.420 119.914 -0.272 0.000 2.307 148 V HA -0.323 3.795 4.120 -0.002 0.000 0.245 148 V C 2.329 178.249 176.094 -0.289 0.000 1.045 148 V CA 2.385 64.424 62.300 -0.435 0.000 1.024 148 V CB -0.279 31.131 31.823 -0.689 0.000 0.651 148 V HN 0.486 nan 8.190 nan 0.000 0.449 149 M N -1.071 118.363 119.600 -0.276 0.000 2.236 149 M HA -0.108 4.371 4.480 -0.002 0.000 0.266 149 M C 1.854 177.921 176.300 -0.389 0.000 1.070 149 M CA 1.867 56.943 55.300 -0.374 0.000 1.137 149 M CB -0.061 32.213 32.600 -0.542 0.000 1.378 149 M HN 0.490 nan 8.290 nan 0.000 0.426 150 H N -0.459 118.609 119.070 -0.003 0.000 2.750 150 H HA 0.425 4.980 4.556 -0.002 0.000 0.263 150 H C 0.638 176.005 175.328 0.065 0.000 0.964 150 H CA 0.351 56.416 56.048 0.028 0.000 1.205 150 H CB 0.493 30.274 29.762 0.032 0.000 1.454 150 H HN 0.519 nan 8.280 nan 0.000 0.503 151 G N 1.424 110.337 108.800 0.189 0.000 2.733 151 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.686 151 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.686 151 G C -2.725 172.266 174.900 0.151 0.000 1.373 151 G CA -0.802 44.405 45.100 0.179 0.000 0.838 151 G HN 0.094 nan 8.290 nan 0.000 0.588 152 P HA 0.541 nan 4.420 nan 0.000 0.272 152 P C 0.777 178.119 177.300 0.070 0.000 1.230 152 P CA 1.330 64.466 63.100 0.059 0.000 0.788 152 P CB 1.116 32.779 31.700 -0.062 0.000 0.949 153 G N 1.099 109.945 108.800 0.076 0.000 2.392 153 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.677 153 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.677 153 G C -0.238 174.669 174.900 0.012 0.000 1.334 153 G CA -0.591 44.530 45.100 0.036 0.000 0.961 153 G HN 0.418 nan 8.290 nan 0.000 0.616 154 N N 0.244 118.937 118.700 -0.012 0.000 2.230 154 N HA 0.176 4.915 4.740 -0.002 0.000 0.202 154 N C 0.051 175.534 175.510 -0.044 0.000 1.119 154 N CA -0.020 53.005 53.050 -0.042 0.000 0.851 154 N CB 0.323 38.787 38.487 -0.039 0.000 0.990 154 N HN 0.538 nan 8.380 nan 0.000 0.497 155 D N 0.574 120.957 120.400 -0.027 0.000 2.368 155 D HA 0.047 4.686 4.640 -0.002 0.000 0.240 155 D C -1.221 175.049 176.300 -0.050 0.000 1.169 155 D CA -1.331 52.652 54.000 -0.029 0.000 0.906 155 D CB 0.806 41.599 40.800 -0.011 0.000 1.187 155 D HN -0.029 nan 8.370 nan 0.000 0.435 156 P HA -0.114 nan 4.420 nan 0.000 0.217 156 P C 0.892 178.124 177.300 -0.113 0.000 1.148 156 P CA 1.659 64.708 63.100 -0.085 0.000 0.828 156 P CB 0.180 31.838 31.700 -0.071 0.000 0.783 157 T N -5.738 108.768 114.554 -0.080 0.000 3.069 157 T HA 0.225 4.574 4.350 -0.002 0.000 0.252 157 T C 0.718 175.387 174.700 -0.052 0.000 1.053 157 T CA -0.256 61.789 62.100 -0.091 0.000 0.964 157 T CB -0.299 68.561 68.868 -0.014 0.000 1.005 157 T HN -0.085 nan 8.240 nan 0.000 0.532 158 S N 0.884 116.570 115.700 -0.023 0.000 2.713 158 S HA 0.532 5.001 4.470 -0.002 0.000 0.283 158 S C 0.468 175.078 174.600 0.017 0.000 1.161 158 S CA -0.879 57.356 58.200 0.059 0.000 0.999 158 S CB 0.872 64.108 63.200 0.061 0.000 1.039 158 S HN 0.144 nan 8.310 nan 0.000 0.548 159 F N 2.497 122.436 119.950 -0.019 0.000 2.024 159 F HA -0.182 4.344 4.527 -0.002 0.000 0.296 159 F C 2.344 178.101 175.800 -0.073 0.000 1.137 159 F CA 2.335 60.309 58.000 -0.043 0.000 1.200 159 F CB -1.208 37.779 39.000 -0.021 0.000 0.954 159 F HN 0.695 nan 8.300 nan 0.000 0.497 160 G N -0.944 107.644 108.800 -0.354 0.000 2.475 160 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.220 160 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.220 160 G C 1.875 176.592 174.900 -0.305 0.000 1.125 160 G CA 0.812 45.670 45.100 -0.403 0.000 0.755 160 G HN 0.749 nan 8.290 nan 0.000 0.565 161 G N 0.716 109.389 108.800 -0.212 0.000 2.422 161 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.218 161 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.218 161 G C 1.715 176.477 174.900 -0.229 0.000 1.140 161 G CA 0.621 45.616 45.100 -0.175 0.000 0.775 161 G HN 0.462 nan 8.290 nan 0.000 0.545 162 I N -0.290 120.093 120.570 -0.313 0.000 2.353 162 I HA -0.030 4.139 4.170 -0.002 0.000 0.248 162 I C 2.778 178.702 176.117 -0.321 0.000 1.119 162 I CA 0.611 61.681 61.300 -0.383 0.000 1.417 162 I CB -0.169 37.524 38.000 -0.511 0.000 1.078 162 I HN 0.099 nan 8.210 nan 0.000 0.421 163 R N 1.082 121.386 120.500 -0.327 0.000 2.090 163 R HA -0.157 4.182 4.340 -0.002 0.000 0.228 163 R C 2.376 178.636 176.300 -0.067 0.000 1.110 163 R CA 1.097 57.111 56.100 -0.143 0.000 0.973 163 R CB 0.020 30.029 30.300 -0.486 0.000 0.869 163 R HN 0.015 nan 8.270 nan 0.000 0.440 164 K N 0.126 120.447 120.400 -0.132 0.000 2.057 164 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 164 K C 1.812 178.379 176.600 -0.055 0.000 1.049 164 K CA 1.868 58.111 56.287 -0.074 0.000 0.931 164 K CB -0.490 31.958 32.500 -0.087 0.000 0.714 164 K HN 0.167 nan 8.250 nan 0.000 0.440 165 T N 0.941 115.437 114.554 -0.097 0.000 2.708 165 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 165 T C 1.829 176.492 174.700 -0.062 0.000 1.037 165 T CA 1.585 63.630 62.100 -0.093 0.000 1.146 165 T CB -0.291 68.489 68.868 -0.146 0.000 0.865 165 T HN 0.351 nan 8.240 nan 0.000 0.435 166 A N 1.351 124.137 122.820 -0.057 0.000 1.908 166 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 166 A C 2.272 179.922 177.584 0.111 0.000 1.181 166 A CA 1.594 53.618 52.037 -0.022 0.000 0.627 166 A CB -0.664 18.339 19.000 0.004 0.000 0.818 166 A HN 0.475 nan 8.150 nan 0.000 0.445 167 M N -1.336 118.381 119.600 0.195 0.000 2.562 167 M HA -0.042 4.437 4.480 -0.002 0.000 0.257 167 M C 1.750 178.110 176.300 0.101 0.000 1.099 167 M CA 0.958 56.392 55.300 0.223 0.000 1.099 167 M CB -0.066 32.639 32.600 0.174 0.000 1.427 167 M HN 0.337 nan 8.290 nan 0.000 0.489 168 K N -0.088 120.343 120.400 0.051 0.000 2.186 168 K HA -0.062 4.257 4.320 -0.002 0.000 0.202 168 K C 1.768 178.382 176.600 0.024 0.000 1.052 168 K CA 0.828 57.128 56.287 0.022 0.000 0.965 168 K CB 0.250 32.747 32.500 -0.005 0.000 0.746 168 K HN 0.009 nan 8.250 nan 0.000 0.457 169 K N -0.065 120.351 120.400 0.026 0.000 2.211 169 K HA 0.146 4.465 4.320 -0.002 0.000 0.201 169 K C 0.006 176.635 176.600 0.049 0.000 1.052 169 K CA 0.465 56.763 56.287 0.018 0.000 0.973 169 K CB 0.794 33.288 32.500 -0.010 0.000 0.766 169 K HN 0.089 nan 8.250 nan 0.000 0.466 170 A N 0.277 123.160 122.820 0.105 0.000 2.574 170 A HA 0.586 4.905 4.320 -0.002 0.000 0.297 170 A C -1.210 176.521 177.584 0.245 0.000 1.062 170 A CA -0.947 51.185 52.037 0.158 0.000 0.686 170 A CB 1.148 20.248 19.000 0.166 0.000 1.285 170 A HN 0.001 nan 8.150 nan 0.000 0.403 171 R N 1.051 121.649 120.500 0.163 0.000 2.410 171 R HA 0.452 4.791 4.340 -0.002 0.000 0.288 171 R C -0.234 176.076 176.300 0.017 0.000 1.051 171 R CA -0.336 55.813 56.100 0.083 0.000 1.021 171 R CB 0.947 31.264 30.300 0.029 0.000 1.032 171 R HN 0.722 nan 8.270 nan 0.000 0.481 172 T N 4.182 118.591 114.554 -0.241 0.000 2.932 172 T HA 0.020 4.369 4.350 -0.002 0.000 0.312 172 T C -1.353 173.198 174.700 -0.248 0.000 1.071 172 T CA -1.015 60.749 62.100 -0.560 0.000 1.128 172 T CB 0.670 69.187 68.868 -0.586 0.000 0.984 172 T HN 0.334 nan 8.240 nan 0.000 0.549 173 P HA -0.212 nan 4.420 nan 0.000 0.217 173 P C 1.311 178.545 177.300 -0.109 0.000 1.158 173 P CA 1.501 64.534 63.100 -0.111 0.000 0.887 173 P CB 0.007 31.650 31.700 -0.094 0.000 0.792 174 A N -0.828 121.909 122.820 -0.138 0.000 2.024 174 A HA -0.256 4.063 4.320 -0.002 0.000 0.220 174 A C 2.133 179.667 177.584 -0.083 0.000 1.164 174 A CA 1.613 53.589 52.037 -0.102 0.000 0.643 174 A CB -1.177 17.760 19.000 -0.106 0.000 0.806 174 A HN 0.267 nan 8.150 nan 0.000 0.451 175 Q N -2.341 117.401 119.800 -0.097 0.000 2.424 175 Q HA 0.253 4.592 4.340 -0.002 0.000 0.204 175 Q C 1.151 177.123 176.000 -0.046 0.000 0.933 175 Q CA 0.476 56.239 55.803 -0.067 0.000 0.929 175 Q CB 0.264 28.959 28.738 -0.072 0.000 1.037 175 Q HN 0.862 nan 8.270 nan 0.000 0.511 176 G N -0.333 108.440 108.800 -0.046 0.000 2.192 176 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.193 176 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.193 176 G C 0.285 175.176 174.900 -0.016 0.000 0.999 176 G CA -0.462 44.622 45.100 -0.026 0.000 0.659 176 G HN 0.487 nan 8.290 nan 0.000 0.503 177 G N -0.352 108.437 108.800 -0.019 0.000 2.547 177 G HA2 0.500 4.459 3.960 -0.002 0.000 0.291 177 G HA3 0.500 4.459 3.960 -0.002 0.000 0.291 177 G C -0.644 174.267 174.900 0.018 0.000 1.211 177 G CA 0.297 45.404 45.100 0.010 0.000 0.950 177 G HN 0.309 nan 8.290 nan 0.000 0.504 178 D N -1.382 119.045 120.400 0.046 0.000 2.277 178 D HA 0.126 4.765 4.640 -0.002 0.000 0.249 178 D C 1.256 177.608 176.300 0.087 0.000 1.134 178 D CA -0.252 53.778 54.000 0.050 0.000 0.863 178 D CB 1.421 42.250 40.800 0.048 0.000 1.143 178 D HN 0.483 nan 8.370 nan 0.000 0.458 179 E N 1.693 121.935 120.200 0.069 0.000 2.085 179 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 179 E C 1.576 178.244 176.600 0.115 0.000 0.994 179 E CA 1.707 58.166 56.400 0.097 0.000 0.801 179 E CB 0.143 29.870 29.700 0.046 0.000 0.743 179 E HN 0.655 nan 8.360 nan 0.000 0.453 180 T N -2.400 112.200 114.554 0.077 0.000 2.985 180 T HA -0.030 4.319 4.350 -0.002 0.000 0.266 180 T C 1.865 176.605 174.700 0.066 0.000 1.076 180 T CA 1.387 63.528 62.100 0.068 0.000 1.135 180 T CB -0.323 68.575 68.868 0.050 0.000 0.890 180 T HN 0.027 nan 8.240 nan 0.000 0.480 181 T N 0.730 115.329 114.554 0.075 0.000 2.701 181 T HA -0.039 4.310 4.350 -0.002 0.000 0.263 181 T C 1.401 176.154 174.700 0.088 0.000 1.040 181 T CA 1.519 63.661 62.100 0.069 0.000 1.147 181 T CB -0.669 68.242 68.868 0.071 0.000 0.865 181 T HN 0.532 nan 8.240 nan 0.000 0.426 182 Y N 1.634 121.959 120.300 0.042 0.000 2.207 182 Y HA -0.045 4.504 4.550 -0.002 0.000 0.287 182 Y C 1.942 177.906 175.900 0.107 0.000 1.156 182 Y CA 1.069 59.207 58.100 0.064 0.000 1.182 182 Y CB -0.474 38.012 38.460 0.043 0.000 0.979 182 Y HN 0.141 nan 8.280 nan 0.000 0.521 183 L N -0.136 121.091 121.223 0.006 0.000 2.156 183 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 183 L C 2.119 178.995 176.870 0.009 0.000 1.095 183 L CA 0.829 55.670 54.840 0.000 0.000 0.770 183 L CB -0.540 41.565 42.059 0.078 0.000 0.914 183 L HN 0.257 nan 8.230 nan 0.000 0.439 184 N N 0.447 119.147 118.700 0.000 0.000 2.223 184 N HA -0.122 4.617 4.740 -0.002 0.000 0.185 184 N C 1.830 177.312 175.510 -0.046 0.000 1.016 184 N CA 1.470 54.515 53.050 -0.009 0.000 0.863 184 N CB -0.123 38.361 38.487 -0.005 0.000 0.983 184 N HN 0.376 nan 8.380 nan 0.000 0.429 185 G N 0.224 108.970 108.800 -0.089 0.000 2.402 185 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 185 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 185 G C 1.362 176.163 174.900 -0.166 0.000 1.162 185 G CA 0.062 45.084 45.100 -0.129 0.000 0.777 185 G HN 0.229 nan 8.290 nan 0.000 0.539 186 F N 0.688 120.425 119.950 -0.356 0.000 2.102 186 F HA 0.006 4.532 4.527 -0.002 0.000 0.298 186 F C 2.355 178.064 175.800 -0.151 0.000 1.105 186 F CA 0.864 58.696 58.000 -0.279 0.000 1.239 186 F CB -0.202 38.663 39.000 -0.226 0.000 0.991 186 F HN 0.026 nan 8.300 nan 0.000 0.474 187 L N 0.497 121.718 121.223 -0.004 0.000 2.046 187 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 187 L C 2.112 178.892 176.870 -0.151 0.000 1.077 187 L CA 1.685 56.492 54.840 -0.054 0.000 0.747 187 L CB -1.364 40.711 42.059 0.027 0.000 0.896 187 L HN 0.113 nan 8.230 nan 0.000 0.432 188 D N -0.559 119.759 120.400 -0.137 0.000 2.123 188 D HA -0.168 4.471 4.640 -0.002 0.000 0.196 188 D C 2.185 178.366 176.300 -0.197 0.000 0.992 188 D CA 1.551 55.468 54.000 -0.139 0.000 0.833 188 D CB -0.011 40.724 40.800 -0.108 0.000 0.954 188 D HN 0.340 nan 8.370 nan 0.000 0.455 189 A N 0.842 123.497 122.820 -0.274 0.000 1.930 189 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 189 A C 2.186 179.524 177.584 -0.409 0.000 1.175 189 A CA 1.115 52.953 52.037 -0.331 0.000 0.627 189 A CB -0.322 18.442 19.000 -0.393 0.000 0.815 189 A HN 0.027 nan 8.150 nan 0.000 0.443 190 R N 0.226 120.415 120.500 -0.518 0.000 2.073 190 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 190 R C 2.208 178.354 176.300 -0.255 0.000 1.134 190 R CA 2.057 57.875 56.100 -0.470 0.000 0.952 190 R CB -0.422 29.626 30.300 -0.421 0.000 0.850 190 R HN 0.589 nan 8.270 nan 0.000 0.433 191 K N -0.128 120.157 120.400 -0.191 0.000 2.057 191 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 191 K C 1.968 178.489 176.600 -0.132 0.000 1.049 191 K CA 1.520 57.732 56.287 -0.125 0.000 0.931 191 K CB -0.185 32.250 32.500 -0.109 0.000 0.714 191 K HN 0.203 nan 8.250 nan 0.000 0.440 192 A N 1.079 123.806 122.820 -0.155 0.000 1.883 192 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 192 A C 2.383 179.884 177.584 -0.138 0.000 1.186 192 A CA 2.040 53.994 52.037 -0.140 0.000 0.624 192 A CB -1.101 17.812 19.000 -0.146 0.000 0.822 192 A HN 0.493 nan 8.150 nan 0.000 0.444 193 A N -0.594 122.114 122.820 -0.186 0.000 1.917 193 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 193 A C 2.294 179.853 177.584 -0.043 0.000 1.182 193 A CA 2.096 54.022 52.037 -0.185 0.000 0.633 193 A CB -0.602 18.142 19.000 -0.427 0.000 0.819 193 A HN 0.570 nan 8.150 nan 0.000 0.448 194 M N -1.244 118.359 119.600 0.004 0.000 2.067 194 M HA -0.132 4.347 4.480 -0.002 0.000 0.260 194 M C 1.846 178.127 176.300 -0.030 0.000 1.069 194 M CA 1.235 56.581 55.300 0.077 0.000 1.117 194 M CB -0.420 32.206 32.600 0.042 0.000 1.334 194 M HN 0.294 nan 8.290 nan 0.000 0.407 195 L N -0.054 121.086 121.223 -0.138 0.000 2.353 195 L HA -0.121 4.218 4.340 -0.002 0.000 0.220 195 L C 2.404 179.225 176.870 -0.082 0.000 1.133 195 L CA 1.679 56.361 54.840 -0.264 0.000 0.798 195 L CB -1.634 40.276 42.059 -0.248 0.000 0.922 195 L HN 0.331 nan 8.230 nan 0.000 0.445 196 T N -1.303 113.231 114.554 -0.033 0.000 2.904 196 T HA -0.076 4.273 4.350 -0.002 0.000 0.267 196 T C 0.707 175.439 174.700 0.053 0.000 1.059 196 T CA 0.337 62.440 62.100 0.006 0.000 1.137 196 T CB -0.037 68.817 68.868 -0.024 0.000 0.879 196 T HN 0.144 nan 8.240 nan 0.000 0.467 197 E N 1.491 121.736 120.200 0.076 0.000 2.366 197 E HA 0.448 4.797 4.350 -0.002 0.000 0.266 197 E C -0.062 176.615 176.600 0.129 0.000 1.015 197 E CA -0.190 56.266 56.400 0.093 0.000 0.906 197 E CB 0.455 30.213 29.700 0.095 0.000 0.979 197 E HN 0.393 nan 8.360 nan 0.000 0.443 198 A N 3.465 126.329 122.820 0.073 0.000 2.531 198 A HA 0.386 4.705 4.320 -0.002 0.000 0.236 198 A C 0.938 178.529 177.584 0.011 0.000 1.062 198 A CA 0.385 52.446 52.037 0.040 0.000 0.760 198 A CB -0.283 18.727 19.000 0.016 0.000 0.995 198 A HN 1.238 nan 8.150 nan 0.000 0.501 199 A N 1.205 123.989 122.820 -0.060 0.000 2.872 199 A HA -0.138 4.181 4.320 -0.002 0.000 0.273 199 A C 0.349 177.877 177.584 -0.093 0.000 1.442 199 A CA 1.490 53.464 52.037 -0.107 0.000 0.801 199 A CB -2.841 16.126 19.000 -0.054 0.000 1.031 199 A HN 2.521 nan 8.150 nan 0.000 0.582 200 H N 0.234 119.306 119.070 0.003 0.000 2.929 200 H HA 0.476 5.031 4.556 -0.002 0.000 0.358 200 H C 0.552 175.888 175.328 0.014 0.000 1.111 200 H CA -0.062 55.992 56.048 0.009 0.000 1.409 200 H CB 0.504 30.277 29.762 0.019 0.000 1.373 200 H HN 0.606 nan 8.280 nan 0.000 0.610 201 D N 1.703 122.236 120.400 0.221 0.000 2.325 201 D HA 0.003 4.642 4.640 -0.002 0.000 0.262 201 D C 0.157 176.627 176.300 0.283 0.000 1.263 201 D CA -0.317 53.796 54.000 0.188 0.000 1.020 201 D CB 0.095 40.997 40.800 0.170 0.000 1.117 201 D HN 0.782 nan 8.370 nan 0.000 0.545 202 D N -2.475 118.087 120.400 0.269 0.000 2.507 202 D HA 0.187 4.826 4.640 -0.002 0.000 0.280 202 D C 0.493 176.871 176.300 0.131 0.000 1.219 202 D CA -0.307 53.811 54.000 0.197 0.000 1.085 202 D CB -0.207 40.708 40.800 0.190 0.000 1.134 202 D HN 0.469 nan 8.370 nan 0.000 0.583 203 T N -4.186 110.397 114.554 0.048 0.000 3.339 203 T HA 0.202 4.550 4.350 -0.002 0.000 0.292 203 T C 1.113 175.793 174.700 -0.033 0.000 1.012 203 T CA 0.077 62.178 62.100 0.001 0.000 0.937 203 T CB -0.731 68.115 68.868 -0.037 0.000 1.164 203 T HN 0.316 nan 8.240 nan 0.000 0.509 204 S N 3.090 118.752 115.700 -0.064 0.000 2.387 204 S HA -0.287 4.182 4.470 -0.002 0.000 0.230 204 S C 2.171 176.701 174.600 -0.116 0.000 1.035 204 S CA 1.121 59.252 58.200 -0.114 0.000 1.014 204 S CB -0.684 62.389 63.200 -0.212 0.000 0.836 204 S HN 0.799 nan 8.310 nan 0.000 0.466 205 R N 1.176 121.604 120.500 -0.120 0.000 2.159 205 R HA -0.043 4.296 4.340 -0.002 0.000 0.237 205 R C 1.683 177.949 176.300 -0.057 0.000 1.131 205 R CA 1.507 57.563 56.100 -0.073 0.000 0.982 205 R CB -0.795 29.483 30.300 -0.037 0.000 0.868 205 R HN 0.425 nan 8.270 nan 0.000 0.453 206 V N 1.683 121.565 119.914 -0.052 0.000 2.403 206 V HA -0.110 4.009 4.120 -0.002 0.000 0.239 206 V C 1.631 177.683 176.094 -0.070 0.000 1.041 206 V CA 1.646 63.917 62.300 -0.048 0.000 1.051 206 V CB -0.172 31.628 31.823 -0.037 0.000 0.704 206 V HN 0.219 nan 8.190 nan 0.000 0.472 207 D N 0.995 121.358 120.400 -0.063 0.000 2.117 207 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 207 D C 1.823 178.084 176.300 -0.066 0.000 0.987 207 D CA 2.128 56.094 54.000 -0.057 0.000 0.829 207 D CB -0.260 40.515 40.800 -0.041 0.000 0.961 207 D HN 0.616 nan 8.370 nan 0.000 0.460 208 T N -2.921 111.590 114.554 -0.071 0.000 3.228 208 T HA 0.313 4.662 4.350 -0.002 0.000 0.278 208 T C 0.848 175.496 174.700 -0.087 0.000 1.014 208 T CA -0.429 61.637 62.100 -0.057 0.000 0.904 208 T CB 1.122 69.981 68.868 -0.015 0.000 1.110 208 T HN 0.164 nan 8.240 nan 0.000 0.541 209 E N 0.869 120.934 120.200 -0.226 0.000 3.555 209 E HA 0.105 4.454 4.350 -0.002 0.000 0.187 209 E C 1.576 177.615 176.600 -0.936 0.000 1.267 209 E CA -0.124 55.952 56.400 -0.540 0.000 1.353 209 E CB -0.114 29.385 29.700 -0.335 0.000 2.031 209 E HN 0.241 nan 8.360 nan 0.000 0.522 210 Q N 0.572 120.118 119.800 -0.424 0.000 2.050 210 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 210 Q C 2.246 178.174 176.000 -0.121 0.000 0.980 210 Q CA 1.927 57.628 55.803 -0.170 0.000 0.840 210 Q CB -0.087 28.680 28.738 0.047 0.000 0.898 210 Q HN 0.015 nan 8.270 nan 0.000 0.424 211 R N 0.066 120.499 120.500 -0.113 0.000 2.092 211 R HA -0.097 4.242 4.340 -0.002 0.000 0.231 211 R C 1.986 178.249 176.300 -0.062 0.000 1.119 211 R CA 0.951 57.020 56.100 -0.052 0.000 0.970 211 R CB -0.428 29.844 30.300 -0.046 0.000 0.864 211 R HN 0.079 nan 8.270 nan 0.000 0.440 212 V N 0.429 120.249 119.914 -0.157 0.000 2.287 212 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 212 V C 1.922 178.013 176.094 -0.004 0.000 1.053 212 V CA 1.862 64.091 62.300 -0.118 0.000 1.027 212 V CB -0.611 31.093 31.823 -0.199 0.000 0.646 212 V HN 0.205 nan 8.190 nan 0.000 0.447 213 F N -0.794 119.171 119.950 0.025 0.000 2.234 213 F HA -0.086 4.440 4.527 -0.002 0.000 0.299 213 F C 2.035 177.845 175.800 0.016 0.000 1.087 213 F CA 0.737 58.742 58.000 0.009 0.000 1.340 213 F CB -1.148 37.836 39.000 -0.027 0.000 1.031 213 F HN 0.116 nan 8.300 nan 0.000 0.500 214 L N 0.545 121.870 121.223 0.170 0.000 2.056 214 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 214 L C 2.102 179.020 176.870 0.079 0.000 1.078 214 L CA 1.865 56.770 54.840 0.109 0.000 0.749 214 L CB -0.744 41.364 42.059 0.080 0.000 0.901 214 L HN -0.006 nan 8.230 nan 0.000 0.433 215 K N -0.859 119.579 120.400 0.064 0.000 2.288 215 K HA 0.056 4.375 4.320 -0.002 0.000 0.201 215 K C 1.848 178.483 176.600 0.058 0.000 1.048 215 K CA 0.856 57.172 56.287 0.049 0.000 0.956 215 K CB -0.204 32.316 32.500 0.035 0.000 0.746 215 K HN 0.389 nan 8.250 nan 0.000 0.461 216 A N 0.704 123.574 122.820 0.083 0.000 2.209 216 A HA 0.107 4.426 4.320 -0.002 0.000 0.212 216 A C 1.492 179.116 177.584 0.068 0.000 1.158 216 A CA 0.902 52.989 52.037 0.084 0.000 0.742 216 A CB -0.548 18.524 19.000 0.121 0.000 0.790 216 A HN 0.403 nan 8.150 nan 0.000 0.472 217 G N -0.304 108.535 108.800 0.065 0.000 2.153 217 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.252 217 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.252 217 G C 0.281 175.207 174.900 0.043 0.000 0.994 217 G CA 0.400 45.529 45.100 0.049 0.000 0.698 217 G HN 0.579 nan 8.290 nan 0.000 0.521 218 N N 0.756 119.492 118.700 0.059 0.000 3.254 218 N HA 0.261 5.000 4.740 -0.002 0.000 0.308 218 N C 1.829 177.345 175.510 0.010 0.000 1.281 218 N CA -0.190 52.873 53.050 0.022 0.000 1.212 218 N CB -0.444 38.047 38.487 0.007 0.000 1.478 218 N HN 0.448 nan 8.380 nan 0.000 0.548 219 L N -0.842 120.387 121.223 0.011 0.000 2.478 219 L HA 0.031 4.370 4.340 -0.002 0.000 0.223 219 L C 0.590 177.449 176.870 -0.020 0.000 1.140 219 L CA 0.695 55.540 54.840 0.009 0.000 0.842 219 L CB 0.026 42.091 42.059 0.011 0.000 0.953 219 L HN 0.223 nan 8.230 nan 0.000 0.452 220 D N 0.091 120.468 120.400 -0.038 0.000 2.349 220 D HA 0.068 4.707 4.640 -0.002 0.000 0.214 220 D C 0.765 177.006 176.300 -0.098 0.000 1.063 220 D CA -0.075 53.890 54.000 -0.057 0.000 0.847 220 D CB 0.752 41.524 40.800 -0.047 0.000 0.933 220 D HN 0.010 nan 8.370 nan 0.000 0.513 221 L N 1.732 122.870 121.223 -0.140 0.000 3.713 221 L HA -0.226 4.113 4.340 -0.002 0.000 0.499 221 L C -1.036 175.692 176.870 -0.237 0.000 1.281 221 L CA 0.372 55.057 54.840 -0.259 0.000 0.796 221 L CB -1.305 40.590 42.059 -0.274 0.000 1.535 221 L HN -0.015 nan 8.230 nan 0.000 0.851 222 N N 2.172 120.765 118.700 -0.180 0.000 2.421 222 N HA 0.585 5.324 4.740 -0.002 0.000 0.285 222 N C -2.393 173.038 175.510 -0.131 0.000 1.027 222 N CA -1.359 51.617 53.050 -0.124 0.000 0.918 222 N CB 1.267 39.713 38.487 -0.069 0.000 1.152 222 N HN 0.184 nan 8.380 nan 0.000 0.485 223 P HA 0.268 nan 4.420 nan 0.000 0.277 223 P C -2.307 174.988 177.300 -0.009 0.000 1.240 223 P CA -0.961 62.106 63.100 -0.055 0.000 0.798 223 P CB -0.131 31.564 31.700 -0.007 0.000 0.979 224 P HA 0.221 nan 4.420 nan 0.000 0.275 224 P C -1.229 176.094 177.300 0.038 0.000 1.227 224 P CA -0.053 63.071 63.100 0.039 0.000 0.781 224 P CB 0.516 32.251 31.700 0.058 0.000 0.906 225 L N 3.767 125.039 121.223 0.083 0.000 2.298 225 L HA 0.395 4.734 4.340 -0.002 0.000 0.284 225 L C 0.357 177.503 176.870 0.460 0.000 1.013 225 L CA -0.023 54.903 54.840 0.143 0.000 0.824 225 L CB 1.183 43.207 42.059 -0.059 0.000 1.221 225 L HN 0.319 nan 8.230 nan 0.000 0.418 226 K N 4.326 125.043 120.400 0.530 0.000 2.345 226 K HA 0.702 5.021 4.320 -0.002 0.000 0.255 226 K C -1.397 175.581 176.600 0.630 0.000 0.934 226 K CA -0.607 55.953 56.287 0.454 0.000 0.801 226 K CB 2.326 34.961 32.500 0.225 0.000 1.137 226 K HN 0.638 nan 8.250 nan 0.000 0.424 227 W N 0.777 122.195 121.300 0.197 0.000 2.923 227 W HA 0.523 5.182 4.660 -0.002 0.000 0.373 227 W C -1.899 174.702 176.519 0.137 0.000 1.205 227 W CA -0.994 56.412 57.345 0.102 0.000 1.180 227 W CB 0.910 30.395 29.460 0.042 0.000 1.477 227 W HN 0.180 nan 8.180 nan 0.000 0.581 228 K N 1.275 121.802 120.400 0.211 0.000 2.464 228 K HA 0.613 4.931 4.320 -0.002 0.000 0.253 228 K C -1.219 175.472 176.600 0.153 0.000 0.933 228 K CA -0.900 55.448 56.287 0.103 0.000 0.801 228 K CB 2.539 35.065 32.500 0.042 0.000 1.271 228 K HN 0.517 nan 8.250 nan 0.000 0.430 229 T N -0.919 113.693 114.554 0.097 0.000 2.848 229 T HA 0.333 4.682 4.350 -0.002 0.000 0.285 229 T C -0.293 174.272 174.700 -0.226 0.000 0.995 229 T CA -0.615 61.321 62.100 -0.274 0.000 0.970 229 T CB 0.314 68.979 68.868 -0.338 0.000 0.976 229 T HN 0.673 nan 8.240 nan 0.000 0.441 230 Y N 1.022 121.393 120.300 0.118 0.000 4.079 230 Y HA -0.162 4.386 4.550 -0.002 0.000 0.223 230 Y C 1.654 177.591 175.900 0.062 0.000 1.155 230 Y CA 1.256 59.405 58.100 0.083 0.000 1.805 230 Y CB -2.316 36.194 38.460 0.083 0.000 1.571 230 Y HN 1.776 nan 8.280 nan 0.000 0.654 231 G N -1.498 107.359 108.800 0.096 0.000 2.175 231 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.244 231 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.244 231 G C -0.304 174.614 174.900 0.029 0.000 0.982 231 G CA 0.010 45.146 45.100 0.060 0.000 0.641 231 G HN 0.445 nan 8.290 nan 0.000 0.527 232 D N 1.818 122.244 120.400 0.044 0.000 2.217 232 D HA 0.490 5.129 4.640 -0.002 0.000 0.243 232 D C -2.360 173.823 176.300 -0.195 0.000 1.054 232 D CA -1.240 52.715 54.000 -0.074 0.000 0.838 232 D CB 2.445 43.208 40.800 -0.062 0.000 1.162 232 D HN 0.200 nan 8.370 nan 0.000 0.472 233 P HA 0.272 nan 4.420 nan 0.000 0.282 233 P C -1.241 175.589 177.300 -0.784 0.000 1.249 233 P CA -0.271 62.598 63.100 -0.386 0.000 0.806 233 P CB 0.812 32.369 31.700 -0.238 0.000 0.984 234 Y N -0.014 119.884 120.300 -0.670 0.000 2.524 234 Y HA 0.477 5.026 4.550 -0.002 0.000 0.347 234 Y C -0.151 175.293 175.900 -0.759 0.000 1.005 234 Y CA -0.881 56.679 58.100 -0.900 0.000 1.025 234 Y CB 2.461 39.889 38.460 -1.718 0.000 1.275 234 Y HN 0.041 nan 8.280 nan 0.000 0.460 235 V N 4.520 124.292 119.914 -0.236 0.000 2.623 235 V HA 0.450 4.569 4.120 -0.002 0.000 0.304 235 V C -0.693 175.492 176.094 0.152 0.000 1.054 235 V CA -0.822 61.486 62.300 0.013 0.000 0.882 235 V CB 2.033 33.865 31.823 0.014 0.000 1.002 235 V HN 0.603 nan 8.190 nan 0.000 0.424 236 I N 3.888 124.640 120.570 0.304 0.000 2.355 236 I HA 0.368 4.537 4.170 -0.002 0.000 0.288 236 I C 0.772 176.978 176.117 0.149 0.000 0.999 236 I CA -0.291 61.147 61.300 0.229 0.000 1.163 236 I CB 1.621 39.770 38.000 0.249 0.000 1.316 236 I HN 0.632 nan 8.210 nan 0.000 0.454 237 N N 2.790 121.557 118.700 0.111 0.000 2.354 237 N HA -0.043 4.696 4.740 -0.002 0.000 0.179 237 N C -0.033 175.522 175.510 0.077 0.000 1.021 237 N CA 0.530 53.629 53.050 0.081 0.000 0.887 237 N CB 0.329 38.852 38.487 0.060 0.000 0.974 237 N HN 0.734 nan 8.380 nan 0.000 0.437 238 S N 0.000 115.761 115.700 0.102 0.000 2.498 238 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 238 S CA 0.000 58.273 58.200 0.122 0.000 1.107 238 S CB 0.000 63.236 63.200 0.061 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517